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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:03:52 UTC

Update Date

2021-09-26 23:18:13 UTC

HMDB ID

HMDB0260223

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Description

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004171504482D          

 43 47  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 27  2  0  0  0  0
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 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0260223
     RDKit          3D
[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-...
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.6398   -2.4701    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -2.1163    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -3.1178   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -3.1932   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -2.2320   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -1.1975   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -0.2842   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -0.3824   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111    0.5069   -1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -1.4326   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3581   -0.2490    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7522   -1.1976    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0980    0.2628   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9161    2.6231   -2.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.4605   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.6480   -1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.1109   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4776    3.1006    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    4.4071   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    5.2497   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.6231   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9932   -0.2674   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
  6  7  1  0
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 11  5  1  0
 42 14  1  0
 36 18  1  0
 26 20  1  0
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  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
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 13 51  1  0
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 34 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

  Mrv1533004171504482D          

 43 47  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260223

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2

> <INCHI_KEY>
DVGGLGXQSFURLP-UHFFFAOYSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.68960677494963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.8890554219999984

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.857451133117486

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37193983825224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
148.84319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260223
     RDKit          3D
[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-...
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.6398   -2.4701    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -2.1163    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -3.1178   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -3.1932   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8971    1.4803    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    2.5587    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9598    2.6734    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    3.5466   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    3.4590   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    4.4239   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    2.3552    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    2.2787    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    3.1654   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.1905   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.2628   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    2.1577   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    2.6231   -2.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.4605   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.6480   -1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.1109   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -4.1973   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.0806    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764    0.5388    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845    1.2728   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   -1.5619   -2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -3.1546   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    0.9426    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.3129    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.5213    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.4264   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -2.0175    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -4.0790    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -5.3215    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -2.4768    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.4222    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.7170    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4776    3.1006    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    4.4071   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    5.2497   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.6231   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.3481   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.0367   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    2.8589   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.2406   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.2674   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
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 13 14  1  0
 14 15  1  0
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 18 19  2  0
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 25 26  2  0
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 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 36 18  1  0
 26 20  1  0
 35 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
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 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    3   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   20   32                                                  
CONECT   32   31                                                            
CONECT   33   21   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   18   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    2   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0260223
HETATM    1  O1  UNL     1       1.640  -2.470   0.305  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.892  -2.116   0.036  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.661  -3.118  -0.604  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.871  -3.193  -1.001  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.949  -2.232  -0.927  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.072  -1.198  -0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.124  -0.284  -0.177  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.059  -0.382  -1.141  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.111   0.507  -1.284  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.972  -1.433  -2.054  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.938  -2.311  -1.922  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.186  -0.871   0.420  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.465   0.128   1.033  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.301   0.718   0.310  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.358  -0.249   0.010  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.828   0.361  -0.439  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.473   1.060   0.600  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.848   1.141   0.667  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.585   0.166   1.267  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.031  -1.016   1.892  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.897  -2.093   2.133  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.512  -3.248   2.767  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.216  -3.393   3.204  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.849  -4.585   3.850  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.338  -2.372   2.993  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.752  -1.198   2.344  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.925   0.319   1.274  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.525   1.346   0.742  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.897   1.480   0.762  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.558   2.559   0.208  1.00  0.00           C  
HETATM   31  O8  UNL     1      -8.960   2.673   0.243  1.00  0.00           O  
HETATM   32  C24 UNL     1      -6.809   3.547  -0.396  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.445   3.459  -0.442  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.660   4.424  -1.035  1.00  0.00           O  
HETATM   35  C26 UNL     1      -4.813   2.355   0.130  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.458   2.279   0.077  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.739   3.165  -0.462  1.00  0.00           O  
HETATM   38  C28 UNL     1      -0.532   1.190  -1.670  1.00  0.00           C  
HETATM   39  O11 UNL     1      -0.098   0.263  -2.665  1.00  0.00           O  
HETATM   40  C29 UNL     1       0.566   2.158  -1.510  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.916   2.623  -2.792  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.784   1.460  -0.910  1.00  0.00           C  
HETATM   43  O13 UNL     1       2.318   0.648  -1.893  1.00  0.00           O  
HETATM   44  H1  UNL     1       3.078  -4.111  -0.828  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.158  -4.197  -1.482  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.425  -1.081   0.770  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.176   0.539   0.546  1.00  0.00           H  
HETATM   48  H5  UNL     1       9.184   1.273  -0.622  1.00  0.00           H  
HETATM   49  H6  UNL     1       8.699  -1.562  -2.850  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.837  -3.155  -2.626  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.179   0.943   1.385  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.129  -0.313   2.037  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.839   1.521   0.962  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.496  -0.426  -0.786  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.923  -2.017   1.801  1.00  0.00           H  
HETATM   56  H13 UNL     1      -4.189  -4.079   2.948  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.507  -5.321   3.249  1.00  0.00           H  
HETATM   58  H15 UNL     1      -0.314  -2.477   3.336  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.024  -0.422   2.250  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.512   0.717   1.226  1.00  0.00           H  
HETATM   61  H18 UNL     1      -9.478   3.101   0.961  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.310   4.407  -0.845  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.068   5.250  -1.467  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.427   1.623  -2.083  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.880  -0.348  -2.775  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.349   3.037  -0.880  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.121   2.859  -3.329  1.00  0.00           H  
HETATM   68  H25 UNL     1       2.522   2.241  -0.598  1.00  0.00           H  
HETATM   69  H26 UNL     1       1.993  -0.267  -1.925  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13
CONECT   13   14   51   52
CONECT   14   15   42   53
CONECT   15   16
CONECT   16   17   38   54
CONECT   17   18
CONECT   18   19   19   36
CONECT   19   20   27
CONECT   20   21   21   26
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   25
CONECT   24   57
CONECT   25   26   26   58
CONECT   26   59
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   60
CONECT   30   31   32   32
CONECT   31   61
CONECT   32   33   62
CONECT   33   34   35   35
CONECT   34   63
CONECT   35   36
CONECT   36   37   37
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0260223
     RDKit          3D
[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-...
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.6398   -2.4701    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -2.1163    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -3.1178   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -3.1932   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -2.2320   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -1.1975   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -0.2842   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -0.3824   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111    0.5069   -1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -1.4326   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -2.3113   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.8709    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    0.1279    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7180    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.2490    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    0.3610   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.0603    0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    1.1410    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.1657    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.0163    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.0927    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -3.2484    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -3.3926    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -4.5853    3.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -2.3717    2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -1.1976    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    0.3189    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    1.3459    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8971    1.4803    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    2.5587    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9598    2.6734    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    3.5466   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    3.4590   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    4.4239   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    2.3552    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    2.2787    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    3.1654   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.1905   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.2628   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    2.1577   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    2.6231   -2.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.4605   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.6480   -1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.1109   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -4.1973   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.0806    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764    0.5388    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845    1.2728   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   -1.5619   -2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -3.1546   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    0.9426    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.3129    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.5213    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.4264   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -2.0175    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -4.0790    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -5.3215    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -2.4768    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.4222    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.7170    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4776    3.1006    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    4.4071   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    5.2497   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.6231   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.3481   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.0367   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    2.8589   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.2406   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.2674   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 36 18  1  0
 26 20  1  0
 35 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator
Tribuloside	PhytoBank

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.525

Monoisotopic Molecular Weight

594.137340897

IUPAC Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2

InChI Key

DVGGLGXQSFURLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	2.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.84 m³·mol⁻¹	ChemAxon
Polarizability	57.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.678	32859911
AllCCS	[M+H-H2O]+	232.32	32859911
AllCCS	[M+Na]+	235.248	32859911
AllCCS	[M+NH4]+	234.903	32859911
AllCCS	[M-H]-	226.229	32859911
AllCCS	[M+Na-2H]-	227.823	32859911
AllCCS	[M+HCOO]-	229.723	32859911
DeepCCS	[M+H]+	234.184	30932474
DeepCCS	[M-H]-	232.359	30932474
DeepCCS	[M-2H]-	265.601	30932474
DeepCCS	[M+Na]+	239.876	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate	OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	7918.5	Standard polar	33892256
[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate	OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	5192.1	Standard non polar	33892256
[(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate	OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	5946.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Negative-QTOF	splash10-000f-0090060000-6bbee140ef85253f8313	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0002-0931010000-06a4ccfc548048d9f74b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0019-0090000000-b790c07615e33f703141	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-000f-0090060000-bf91e7c087e87c3ff1ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0a6r-0190000000-d8fa7551807051a05e90	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0006-0000090000-96f50ac177e9d55ff203	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-000f-0090060000-73b61221f4b7e9d8ea9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0a6r-0190000000-1bbb923d8cc90e050057	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0a6r-0190000000-d14f519e8ea8e29e43cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-000f-0090060000-3d180c53b0ddb69d8adf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0006-0000090000-5bceabe0589faeb5725d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0006-0000090000-b463a9d5105f702bc62f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0019-0090000000-de1e6dd49bb2d09843d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0002-0931010000-1d7029055f4e2f983a6a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 6V, Positive-QTOF	splash10-0019-0090000000-a3d33ff059967eedb2c9	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57369598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (HMDB0260223)

MOL for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for HMDB0260223 ([(2R,3S,6S)-6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra